1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde

C33H43N9O3 — CID 143075475

IUPAC1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(N2Cc3ccccc3NC2=O)CC1.[H]/N=C/C1=C(N)CCN(C(=O)C(Cc2cc(CC)c3[nH]ncc3c2)NC)C1
InChIInChI=1S/C19H26N6O.C14H17N3O2/c1-3-13-6-12(7-14-10-23-24-18(13)14)8-17(22-2)19(26)25-5-4-16(21)15(9-20)11-25;18-10-16-7-5-12(6-8-16)17-9-11-3-1-2-4-13(11)15-14(17)19/h6-7,9-10,17,20,22H,3-5,8,11,21H2,1-2H3,(H,23,24);1-4,10,12H,5-9H2,(H,15,19)/b20-9+;
InChIKeyHMQJXAUNISGIDY-NFLPFLSFSA-N
MW613.77 g/mol
LogP3.01
Rot. Bonds8

About 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde

1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde (PubChem CID 143075475) has the molecular formula C33H43N9O3 and a molecular weight of 613.77 g/mol. Its IUPAC name is 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
PubChem CID143075475
Molecular FormulaC33H43N9O3
Molecular Weight613.77 g/mol
Exact Mass613.35
IUPAC Name1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(N2Cc3ccccc3NC2=O)CC1.[H]/N=C/C1=C(N)CCN(C(=O)C(Cc2cc(CC)c3[nH]ncc3c2)NC)C1
InChIInChI=1S/C19H26N6O.C14H17N3O2/c1-3-13-6-12(7-14-10-23-24-18(13)14)8-17(22-2)19(26)25-5-4-16(21)15(9-20)11-25;18-10-16-7-5-12(6-8-16)17-9-11-3-1-2-4-13(11)15-14(17)19/h6-7,9-10,17,20,22H,3-5,8,11,21H2,1-2H3,(H,23,24);1-4,10,12H,5-9H2,(H,15,19)/b20-9+;
InChIKeyHMQJXAUNISGIDY-NFLPFLSFSA-N
XLogP3.01
TPSA163.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.77
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one
CID 143075476
N-[3-(7-ethyl-1H-indazol-5-yl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 11273879
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
2-[(7-ethyl-1H-indazol-5-yl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 11181432
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
[(1R)-1-pyridin-4-ylethyl] 3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 24863168
2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde
CID 143075490
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(8-piperidin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347359
4-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-N-[3-(7-ethyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 58900863
N-[(2R)-3-(1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 24863333
[2-(7-methyl-1H-indazol-5-yl)-1-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 11376694
methyl 2-[[4-(6-cyano-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-(7-methyl-1H-indazol-5-yl)propanoate
CID 70835549

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The IUPAC name of 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde (CID 143075475) is 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde is O=CN1CCC(N2Cc3ccccc3NC2=O)CC1.[H]/N=C/C1=C(N)CCN(C(=O)C(Cc2cc(CC)c3[nH]ncc3c2)NC)C1.
What is the InChIKey of 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
The InChIKey is HMQJXAUNISGIDY-NFLPFLSFSA-N. The full InChI is InChI=1S/C19H26N6O.C14H17N3O2/c1-3-13-6-12(7-14-10-23-24-18(13)14)8-17(22-2)19(26)25-5-4-16(21)15(9-20)11-25;18-10-16-7-5-12(6-8-16)17-9-11-3-1-2-4-13(11)15-14(17)19/h6-7,9-10,17,20,22H,3-5,8,11,21H2,1-2H3,(H,23,24);1-4,10,12H,5-9H2,(H,15,19)/b20-9+;.
What are the key properties of 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde?
1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde has a molecular weight of 613.77 g/mol, XLogP of 3.01, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-methanimidoyl-3,6-dihydro-2H-pyridin-1-yl)-3-(7-ethyl-1H-indazol-5-yl)-2-(methylamino)propan-1-one;4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 143075475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).