13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

C30H34N6O2 — CID 143415938

IUPAC13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=C)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O
InChIInChI=1S/C30H34N6O2/c1-17(36-24(15-31)13-23-14-27(23)36)16-35-10-9-30(29(34)38)25-7-5-19(18(2)32)11-20(25)3-4-21-12-22(28(33)37)6-8-26(21)30/h5-8,11-12,23-24,27,35H,1-4,9-10,13-14,16,32H2,(H2,33,37)(H2,34,38)/t23-,24?,27+,30?/m1/s1
InChIKeyJULGPEIYQBPUGM-MKLUXGSISA-N
MW510.64 g/mol
LogP2.06
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (PubChem CID 143415938) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

Molecular Properties

Compound Name13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
PubChem CID143415938
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=C)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O
InChIInChI=1S/C30H34N6O2/c1-17(36-24(15-31)13-23-14-27(23)36)16-35-10-9-30(29(34)38)25-7-5-19(18(2)32)11-20(25)3-4-21-12-22(28(33)37)6-8-26(21)30/h5-8,11-12,23-24,27,35H,1-4,9-10,13-14,16,32H2,(H2,33,37)(H2,34,38)/t23-,24?,27+,30?/m1/s1
InChIKeyJULGPEIYQBPUGM-MKLUXGSISA-N
XLogP2.06
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?
The IUPAC name of 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (CID 143415938) is 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.
What is the SMILES notation for 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?
The canonical SMILES for 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=C)N1C(C#N)C[C@@H]2C[C@@H]21)C(N)=O.
What is the InChIKey of 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?
The InChIKey is JULGPEIYQBPUGM-MKLUXGSISA-N. The full InChI is InChI=1S/C30H34N6O2/c1-17(36-24(15-31)13-23-14-27(23)36)16-35-10-9-30(29(34)38)25-7-5-19(18(2)32)11-20(25)3-4-21-12-22(28(33)37)6-8-26(21)30/h5-8,11-12,23-24,27,35H,1-4,9-10,13-14,16,32H2,(H2,33,37)(H2,34,38)/t23-,24?,27+,30?/m1/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?
13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide has a molecular weight of 510.64 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[2-[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is sourced from PubChem (CID 143415938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).