7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide

C31H29N8O4+ — CID 163836071

IUPAC7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide
SMILESCC(NC(=O)c1c(N)nc[n+]2cc[nH]c12)c1nc2cccc(C#CCNC(=O)C3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O4/c1-19(36-30(41)25-26(32)35-18-38-16-15-33-28(25)38)27-37-22-12-5-8-20(9-6-14-34-29(40)23-13-7-17-43-23)24(22)31(42)39(27)21-10-3-2-4-11-21/h2-5,8,10-12,15-16,18-19,23H,7,13-14,17H2,1H3,(H4,32,33,34,36,40,41)/p+1
InChIKeyRKBWRMYGWLCFKR-UHFFFAOYSA-O
MW577.63 g/mol
LogP1.57
Rot. Bonds6

About 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide

7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide (PubChem CID 163836071) has the molecular formula C31H29N8O4+ and a molecular weight of 577.63 g/mol. Its IUPAC name is 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide.

Molecular Properties

Compound Name7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide
PubChem CID163836071
Molecular FormulaC31H29N8O4+
Molecular Weight577.63 g/mol
Exact Mass577.23
IUPAC Name7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide
SMILESCC(NC(=O)c1c(N)nc[n+]2cc[nH]c12)c1nc2cccc(C#CCNC(=O)C3CCCO3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H28N8O4/c1-19(36-30(41)25-26(32)35-18-38-16-15-33-28(25)38)27-37-22-12-5-8-20(9-6-14-34-29(40)23-13-7-17-43-23)24(22)31(42)39(27)21-10-3-2-4-11-21/h2-5,8,10-12,15-16,18-19,23H,7,13-14,17H2,1H3,(H4,32,33,34,36,40,41)/p+1
InChIKeyRKBWRMYGWLCFKR-UHFFFAOYSA-O
XLogP1.57
TPSA161.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide with MolForge

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Related Compounds

3-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004154
3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118003663
7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 123342284
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003526
2-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;methane
CID 159495085
7-methyl-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 118031978
7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 118004093
N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
CID 118003530
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 118032120
2-amino-N-[(1S)-1-[5-(3-hydroxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004351
2-amino-N-[1-[5-(3-methoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 163636751

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide?
The IUPAC name of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide (CID 163836071) is 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide.
What is the SMILES notation for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide?
The canonical SMILES for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide is CC(NC(=O)c1c(N)nc[n+]2cc[nH]c12)c1nc2cccc(C#CCNC(=O)C3CCCO3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide?
The InChIKey is RKBWRMYGWLCFKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N8O4/c1-19(36-30(41)25-26(32)35-18-38-16-15-33-28(25)38)27-37-22-12-5-8-20(9-6-14-34-29(40)23-13-7-17-43-23)24(22)31(42)39(27)21-10-3-2-4-11-21/h2-5,8,10-12,15-16,18-19,23H,7,13-14,17H2,1H3,(H4,32,33,34,36,40,41)/p+1.
What are the key properties of 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide?
7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide has a molecular weight of 577.63 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[1-[4-oxo-5-[3-(oxolane-2-carbonylamino)prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]-1H-imidazo[1,2-c]pyrimidin-4-ium-8-carboxamide is sourced from PubChem (CID 163836071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).