N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide

C30H34N12O4 — CID 24874712

IUPACN-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1cnc(-c2cc(C(=O)NCCCN(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
InChIInChI=1S/C30H34N12O4/c1-39(2)11-7-10-31-28(44)22-16-21(34-35-22)25-26-24(23(46-3)18-33-25)20(17-32-26)27(43)29(45)40-12-14-41(15-13-40)30-36-37-38-42(30)19-8-5-4-6-9-19/h4-6,8-9,16-18,32H,7,10-15H2,1-3H3,(H,31,44)(H,34,35)
InChIKeyAPDOYTAQDVZJKE-UHFFFAOYSA-N
MW626.68 g/mol
LogP1.15
Rot. Bonds11

About N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide

N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide (PubChem CID 24874712) has the molecular formula C30H34N12O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
PubChem CID24874712
Molecular FormulaC30H34N12O4
Molecular Weight626.68 g/mol
Exact Mass626.28
IUPAC NameN-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1cnc(-c2cc(C(=O)NCCCN(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12
InChIInChI=1S/C30H34N12O4/c1-39(2)11-7-10-31-28(44)22-16-21(34-35-22)25-26-24(23(46-3)18-33-25)20(17-32-26)27(43)29(45)40-12-14-41(15-13-40)30-36-37-38-42(30)19-8-5-4-6-9-19/h4-6,8-9,16-18,32H,7,10-15H2,1-3H3,(H,31,44)(H,34,35)
InChIKeyAPDOYTAQDVZJKE-UHFFFAOYSA-N
XLogP1.15
TPSA183.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide (CID 24874712) is N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide is COc1cnc(-c2cc(C(=O)NCCCN(C)C)[nH]n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is APDOYTAQDVZJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N12O4/c1-39(2)11-7-10-31-28(44)22-16-21(34-35-22)25-26-24(23(46-3)18-33-25)20(17-32-26)27(43)29(45)40-12-14-41(15-13-40)30-36-37-38-42(30)19-8-5-4-6-9-19/h4-6,8-9,16-18,32H,7,10-15H2,1-3H3,(H,31,44)(H,34,35).
What are the key properties of N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide?
N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 626.68 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-[4-methoxy-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24874712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).