(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C33H35N3O8 — CID 137335540

IUPAC(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCOc1ccc(OCC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1
InChIInChI=1S/C33H35N3O8/c1-40-24-8-10-25(11-9-24)43-20-32(38)36-16-29-30(17-36)44-26-6-4-21(5-7-26)15-34-31(37)19-42-28-13-23(33(39)35-29)12-27(14-28)41-18-22-2-3-22/h4-14,22,29-30H,2-3,15-20H2,1H3,(H,34,37)(H,35,39)/t29-,30-/m0/s1
InChIKeyJPIHELHORPIWOP-KYJUHHDHSA-N
MW601.66 g/mol
LogP2.96
Rot. Bonds7

About (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 137335540) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
PubChem CID137335540
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESCOc1ccc(OCC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1
InChIInChI=1S/C33H35N3O8/c1-40-24-8-10-25(11-9-24)43-20-32(38)36-16-29-30(17-36)44-26-6-4-21(5-7-26)15-34-31(37)19-42-28-13-23(33(39)35-29)12-27(14-28)41-18-22-2-3-22/h4-14,22,29-30H,2-3,15-20H2,1H3,(H,34,37)(H,35,39)/t29-,30-/m0/s1
InChIKeyJPIHELHORPIWOP-KYJUHHDHSA-N
XLogP2.96
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cycloheptyl-4-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-4-oxobutanamide
CID 137337372
(3S,7S)-12-(cyclopropylmethoxy)-5-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137340884
(3S,7S)-12-(cyclopropylmethoxy)-5-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137342022
(3S,7S)-12-(cyclopropylmethoxy)-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137338873
(3S,7S)-5-(6-aminopyridine-3-carbonyl)-12-(cyclopropylmethoxy)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 138809172
N-[2-[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide
CID 137338059
(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137338549
4-[[(3S,7S)-12-(cyclopropylmethoxy)-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaen-5-yl]methyl]benzoic acid
CID 137342221
(3S,7S)-12-(cyclopropylmethoxy)-5-[(2-methyl-3-pyridinyl)methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 137343214
(3S,7S)-12-(cyclopropylmethoxy)-5-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 138381377
(3S,7S)-12,21-dimethoxy-5-(3-methylbutanoyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699201
(3S,7S)-5-acetyl-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
CID 164699300

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 137335540) is (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc(OCC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)cc1.
What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The InChIKey is JPIHELHORPIWOP-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-40-24-8-10-25(11-9-24)43-20-32(38)36-16-29-30(17-36)44-26-6-4-21(5-7-26)15-34-31(37)19-42-28-13-23(33(39)35-29)12-27(14-28)41-18-22-2-3-22/h4-14,22,29-30H,2-3,15-20H2,1H3,(H,34,37)(H,35,39)/t29-,30-/m0/s1.
What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
(3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 601.66 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-12-(cyclopropylmethoxy)-5-[2-(4-methoxyphenoxy)acetyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 137335540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).