(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

C31H34N4O5 — CID 137343214

IUPAC(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
SMILESCc1ncccc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C31H34N4O5/c1-20-23(3-2-10-32-20)15-35-16-28-29(17-35)40-25-8-6-21(7-9-25)14-33-30(36)19-39-27-12-24(31(37)34-28)11-26(13-27)38-18-22-4-5-22/h2-3,6-13,22,28-29H,4-5,14-19H2,1H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1
InChIKeyZNFBYXIUBGEXLS-VMPREFPWSA-N
MW542.64 g/mol
LogP3.25
Rot. Bonds5

About (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

(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 (PubChem CID 137343214) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343214
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name(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
SMILESCc1ncccc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1
InChIInChI=1S/C31H34N4O5/c1-20-23(3-2-10-32-20)15-35-16-28-29(17-35)40-25-8-6-21(7-9-25)14-33-30(36)19-39-27-12-24(31(37)34-28)11-26(13-27)38-18-22-4-5-22/h2-3,6-13,22,28-29H,4-5,14-19H2,1H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1
InChIKeyZNFBYXIUBGEXLS-VMPREFPWSA-N
XLogP3.25
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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

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-[[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-(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
(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-(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
(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-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-(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
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-[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)-5-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10,12,14(25),20(24),21-hexaene-12-carboxylic acid
CID 137338485
(3S,8S)-14-methyl-6-(quinolin-8-ylmethyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164690151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncccc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is ZNFBYXIUBGEXLS-VMPREFPWSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-20-23(3-2-10-32-20)15-35-16-28-29(17-35)40-25-8-6-21(7-9-25)14-33-30(36)19-39-27-12-24(31(37)34-28)11-26(13-27)38-18-22-4-5-22/h2-3,6-13,22,28-29H,4-5,14-19H2,1H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.64 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137343214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).