(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide

C39H53N5O7S2 — CID 143658090

IUPAC(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide
SMILESCCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC
InChIInChI=1S/C39H53N5O7S2/c1-8-10-11-16-44(6)37(46)29-18-25(17-28(29)35(45)42-39(20-24(39)9-2)38(47)43-53(48,49)26-12-13-26)51-33-19-30(36-41-31(21-52-36)22(3)4)40-34-23(5)32(50-7)15-14-27(33)34/h14-15,19,21-22,24-26,28-29H,8-13,16-18,20H2,1-7H3,(H,42,45)(H,43,47)/t24-,25-,28-,29-,39-/m1/s1
InChIKeyDOZDFXBOJZEZGD-HNZFNXTLSA-N
MW768.01 g/mol
LogP6.11
Rot. Bonds16

About (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide

(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide (PubChem CID 143658090) has the molecular formula C39H53N5O7S2 and a molecular weight of 768.01 g/mol. Its IUPAC name is (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide
PubChem CID143658090
Molecular FormulaC39H53N5O7S2
Molecular Weight768.01 g/mol
Exact Mass767.34
IUPAC Name(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide
SMILESCCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC
InChIInChI=1S/C39H53N5O7S2/c1-8-10-11-16-44(6)37(46)29-18-25(17-28(29)35(45)42-39(20-24(39)9-2)38(47)43-53(48,49)26-12-13-26)51-33-19-30(36-41-31(21-52-36)22(3)4)40-34-23(5)32(50-7)15-14-27(33)34/h14-15,19,21-22,24-26,28-29H,8-13,16-18,20H2,1-7H3,(H,42,45)(H,43,47)/t24-,25-,28-,29-,39-/m1/s1
InChIKeyDOZDFXBOJZEZGD-HNZFNXTLSA-N
XLogP6.11
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.01
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide with MolForge

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Related Compounds

cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate
CID 129035286
(2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 129035294
1-(2-anilino-3,3-dimethylbutanoyl)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 75167878
methyl 2-[2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentyl]acetate
CID 91506360
(1R,4R,6R,7Z,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxotricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58535005
(1R,4R,7Z,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxotricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 158568341
methyl (1R,2R,4S)-2-ethyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
CID 129055540
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-hydroxynon-8-enoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
CID 67992089
(1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123230364
tert-butyl 2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 67992203
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 158331667
(1R,3S,6R,8aR)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 56951053

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide?
The IUPAC name of (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide (CID 143658090) is (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide.
What is the SMILES notation for (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide?
The canonical SMILES for (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide is CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1CC.
What is the InChIKey of (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide?
The InChIKey is DOZDFXBOJZEZGD-HNZFNXTLSA-N. The full InChI is InChI=1S/C39H53N5O7S2/c1-8-10-11-16-44(6)37(46)29-18-25(17-28(29)35(45)42-39(20-24(39)9-2)38(47)43-53(48,49)26-12-13-26)51-33-19-30(36-41-31(21-52-36)22(3)4)40-34-23(5)32(50-7)15-14-27(33)34/h14-15,19,21-22,24-26,28-29H,8-13,16-18,20H2,1-7H3,(H,42,45)(H,43,47)/t24-,25-,28-,29-,39-/m1/s1.
What are the key properties of (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide?
(1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide has a molecular weight of 768.01 g/mol, XLogP of 6.11, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-N-methyl-2-N-pentylcyclopentane-1,2-dicarboxamide is sourced from PubChem (CID 143658090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).