N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide

C22H22N10O2 — CID 163032423

IUPACN-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESNc1nc2c3c(c4nc(N)[nH]c4c2[nH]1)C(CNC(=O)c1ccc[nH]1)C3CNC(=O)c1ccc[nH]1
InChIInChI=1S/C22H22N10O2/c23-21-29-15-13-9(7-27-19(33)11-3-1-5-25-11)10(8-28-20(34)12-4-2-6-26-12)14(13)16-18(17(15)31-21)32-22(24)30-16/h1-6,9-10,25-26H,7-8H2,(H,27,33)(H,28,34)(H3,23,29,31)(H3,24,30,32)
InChIKeyOEGJHXKNQCTBQG-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.30
Rot. Bonds6

About N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide

N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 163032423) has the molecular formula C22H22N10O2 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID163032423
Molecular FormulaC22H22N10O2
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC NameN-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESNc1nc2c3c(c4nc(N)[nH]c4c2[nH]1)C(CNC(=O)c1ccc[nH]1)C3CNC(=O)c1ccc[nH]1
InChIInChI=1S/C22H22N10O2/c23-21-29-15-13-9(7-27-19(33)11-3-1-5-25-11)10(8-28-20(34)12-4-2-6-26-12)14(13)16-18(17(15)31-21)32-22(24)30-16/h1-6,9-10,25-26H,7-8H2,(H,27,33)(H,28,34)(H3,23,29,31)(H3,24,30,32)
InChIKeyOEGJHXKNQCTBQG-UHFFFAOYSA-N
XLogP1.30
TPSA199.18 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 51.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 163032423) is N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide is Nc1nc2c3c(c4nc(N)[nH]c4c2[nH]1)C(CNC(=O)c1ccc[nH]1)C3CNC(=O)c1ccc[nH]1.
What is the InChIKey of N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is OEGJHXKNQCTBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O2/c23-21-29-15-13-9(7-27-19(33)11-3-1-5-25-11)10(8-28-20(34)12-4-2-6-26-12)14(13)16-18(17(15)31-21)32-22(24)30-16/h1-6,9-10,25-26H,7-8H2,(H,27,33)(H,28,34)(H3,23,29,31)(H3,24,30,32).
What are the key properties of N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide?
N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8,13-diamino-4-[(1H-pyrrole-2-carbonylamino)methyl]-7,9,12,14-tetrazatetracyclo[9.3.0.02,5.06,10]tetradeca-1(11),2(5),6(10),7,13-pentaen-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163032423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).