(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C30H35N5O6 — CID 131933416

IUPAC(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(Cc3[nH]cc(C)c(=O)c3C)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C30H35N5O6/c1-19-11-32-25(20(2)29(19)37)14-34-15-26-27(16-34)40-18-21-5-4-6-23(9-21)41-24-10-22(12-31-13-24)30(38)35(7-8-39-3)17-28(36)33-26/h4-6,9-13,26-27H,7-8,14-18H2,1-3H3,(H,32,37)(H,33,36)/t26-,27-/m0/s1
InChIKeyDFRBHBMZXZEVEO-SVBPBHIXSA-N
MW561.64 g/mol
LogP2.17
Rot. Bonds5

About (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131933416) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
PubChem CID131933416
Molecular FormulaC30H35N5O6
Molecular Weight561.64 g/mol
Exact Mass561.26
IUPAC Name(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(Cc3[nH]cc(C)c(=O)c3C)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C30H35N5O6/c1-19-11-32-25(20(2)29(19)37)14-34-15-26-27(16-34)40-18-21-5-4-6-23(9-21)41-24-10-22(12-31-13-24)30(38)35(7-8-39-3)17-28(36)33-26/h4-6,9-13,26-27H,7-8,14-18H2,1-3H3,(H,32,37)(H,33,36)/t26-,27-/m0/s1
InChIKeyDFRBHBMZXZEVEO-SVBPBHIXSA-N
XLogP2.17
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131933416) is (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(Cc3[nH]cc(C)c(=O)c3C)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O.
What is the InChIKey of (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The InChIKey is DFRBHBMZXZEVEO-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19-11-32-25(20(2)29(19)37)14-34-15-26-27(16-34)40-18-21-5-4-6-23(9-21)41-24-10-22(12-31-13-24)30(38)35(7-8-39-3)17-28(36)33-26/h4-6,9-13,26-27H,7-8,14-18H2,1-3H3,(H,32,37)(H,33,36)/t26-,27-/m0/s1.
What are the key properties of (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
(10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 561.64 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-12-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-18-(2-methoxyethyl)-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131933416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).