(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

C29H29N9O3 — CID 70933455

IUPAC(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CN[C@@H]1Cn2nnnc2C2(C1)c1ccc(C(N)=O)cc1CCc1cc(C(N)=O)ccc12
InChIInChI=1S/C29H29N9O3/c30-12-21-9-19-10-24(19)38(21)25(39)13-33-20-11-29(28-34-35-36-37(28)14-20)22-5-3-17(26(31)40)7-15(22)1-2-16-8-18(27(32)41)4-6-23(16)29/h3-8,19-21,24,33H,1-2,9-11,13-14H2,(H2,31,40)(H2,32,41)/t19-,20+,21+,24+/m1/s1
InChIKeyGJGZJCJRFRGWKF-XBJMDHIQSA-N
MW551.61 g/mol
LogP0.18
Rot. Bonds5

About (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide

(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (PubChem CID 70933455) has the molecular formula C29H29N9O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.

Molecular Properties

Compound Name(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
PubChem CID70933455
Molecular FormulaC29H29N9O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CN[C@@H]1Cn2nnnc2C2(C1)c1ccc(C(N)=O)cc1CCc1cc(C(N)=O)ccc12
InChIInChI=1S/C29H29N9O3/c30-12-21-9-19-10-24(19)38(21)25(39)13-33-20-11-29(28-34-35-36-37(28)14-20)22-5-3-17(26(31)40)7-15(22)1-2-16-8-18(27(32)41)4-6-23(16)29/h3-8,19-21,24,33H,1-2,9-11,13-14H2,(H2,31,40)(H2,32,41)/t19-,20+,21+,24+/m1/s1
InChIKeyGJGZJCJRFRGWKF-XBJMDHIQSA-N
XLogP0.18
TPSA185.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?
The IUPAC name of (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide (CID 70933455) is (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide.
What is the SMILES notation for (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?
The canonical SMILES for (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)CN[C@@H]1Cn2nnnc2C2(C1)c1ccc(C(N)=O)cc1CCc1cc(C(N)=O)ccc12.
What is the InChIKey of (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?
The InChIKey is GJGZJCJRFRGWKF-XBJMDHIQSA-N. The full InChI is InChI=1S/C29H29N9O3/c30-12-21-9-19-10-24(19)38(21)25(39)13-33-20-11-29(28-34-35-36-37(28)14-20)22-5-3-17(26(31)40)7-15(22)1-2-16-8-18(27(32)41)4-6-23(16)29/h3-8,19-21,24,33H,1-2,9-11,13-14H2,(H2,31,40)(H2,32,41)/t19-,20+,21+,24+/m1/s1.
What are the key properties of (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide?
(6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide has a molecular weight of 551.61 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]spiro[6,7-dihydro-5H-tetrazolo[1,5-a]pyridine-8,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-6',13'-dicarboxamide is sourced from PubChem (CID 70933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).