(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide

C27H31N3O4 — CID 129059193

IUPAC(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide
SMILESC/C(=C\[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O)C(=O)Nc1ccncc1
InChIInChI=1S/C27H31N3O4/c1-16(25(32)29-19-7-10-28-11-8-19)13-22-27-9-12-30(15-17-3-4-17)21(26(27,2)33)14-18-5-6-20(31)24(34-22)23(18)27/h5-8,10-11,13,17,21-22,31,33H,3-4,9,12,14-15H2,1-2H3,(H,28,29,32)/b16-13+/t21-,22+,26-,27-/m1/s1
InChIKeyNLHFGCHBNRIXSY-JGPXUHKVSA-N
MW461.56 g/mol
LogP3.16
Rot. Bonds5

About (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide

(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide (PubChem CID 129059193) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide
PubChem CID129059193
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide
SMILESC/C(=C\[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O)C(=O)Nc1ccncc1
InChIInChI=1S/C27H31N3O4/c1-16(25(32)29-19-7-10-28-11-8-19)13-22-27-9-12-30(15-17-3-4-17)21(26(27,2)33)14-18-5-6-20(31)24(34-22)23(18)27/h5-8,10-11,13,17,21-22,31,33H,3-4,9,12,14-15H2,1-2H3,(H,28,29,32)/b16-13+/t21-,22+,26-,27-/m1/s1
InChIKeyNLHFGCHBNRIXSY-JGPXUHKVSA-N
XLogP3.16
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide with MolForge

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Related Compounds

(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-thiophen-3-ylprop-2-enamide
CID 129014950
2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid
CID 129014859
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 129015083
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide
CID 129015017
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-N-(6-methoxypyrimidin-4-yl)-2-methylprop-2-enamide
CID 129015096
4-chloro-2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoic acid
CID 129014968
methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate
CID 129014967
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-en-1-one
CID 129014923
(Z)-N-(4-chlorophenyl)sulfonyl-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enamide
CID 129015025
(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)propan-2-yl]prop-2-enamide
CID 129014879
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide (CID 129059193) is (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide is C/C(=C\[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O)C(=O)Nc1ccncc1.
What is the InChIKey of (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide?
The InChIKey is NLHFGCHBNRIXSY-JGPXUHKVSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-16(25(32)29-19-7-10-28-11-8-19)13-22-27-9-12-30(15-17-3-4-17)21(26(27,2)33)14-18-5-6-20(31)24(34-22)23(18)27/h5-8,10-11,13,17,21-22,31,33H,3-4,9,12,14-15H2,1-2H3,(H,28,29,32)/b16-13+/t21-,22+,26-,27-/m1/s1.
What are the key properties of (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide?
(E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide has a molecular weight of 461.56 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-2-methyl-N-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 129059193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).