4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione

C30H24N6O3 — CID 45485605

IUPAC4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
SMILESNCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O
InChIInChI=1S/C30H24N6O3/c31-15-30-13-24(37)34-21-4-1-5-23(25(21)30)36(28(30)39)14-19-7-6-16-9-17-11-29(12-18(17)10-22(16)33-19)20-3-2-8-32-26(20)35-27(29)38/h1-10H,11-15,31H2,(H,34,37)(H,32,35,38)/t29-,30?/m0/s1
InChIKeyVXHXLQCJVAHSNL-UFXYQILXSA-N
MW516.56 g/mol
LogP2.70
Rot. Bonds3

About 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione

4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione (PubChem CID 45485605) has the molecular formula C30H24N6O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione.

Molecular Properties

Compound Name4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
PubChem CID45485605
Molecular FormulaC30H24N6O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC Name4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
SMILESNCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O
InChIInChI=1S/C30H24N6O3/c31-15-30-13-24(37)34-21-4-1-5-23(25(21)30)36(28(30)39)14-19-7-6-16-9-17-11-29(12-18(17)10-22(16)33-19)20-3-2-8-32-26(20)35-27(29)38/h1-10H,11-15,31H2,(H,34,37)(H,32,35,38)/t29-,30?/m0/s1
InChIKeyVXHXLQCJVAHSNL-UFXYQILXSA-N
XLogP2.70
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?
The IUPAC name of 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione (CID 45485605) is 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione.
What is the SMILES notation for 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?
The canonical SMILES for 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione is NCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@]1(C4)C(=O)Nc3ncccc31)C2=O.
What is the InChIKey of 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?
The InChIKey is VXHXLQCJVAHSNL-UFXYQILXSA-N. The full InChI is InChI=1S/C30H24N6O3/c31-15-30-13-24(37)34-21-4-1-5-23(25(21)30)36(28(30)39)14-19-7-6-16-9-17-11-29(12-18(17)10-22(16)33-19)20-3-2-8-32-26(20)35-27(29)38/h1-10H,11-15,31H2,(H,34,37)(H,32,35,38)/t29-,30?/m0/s1.
What are the key properties of 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione?
4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione has a molecular weight of 516.56 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[[(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2'-yl]methyl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione is sourced from PubChem (CID 45485605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).