CID 163890377

C38H52FeN8O10S3 — CID 163890377

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc(N)ccc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)CC1.S.S=S.[Fe]
InChIInChI=1S/C19H24N4O6.C19H26N4O4.Fe.S2.H2S/c1-18(2,3)29-17(25)21-8-6-19(26,7-9-21)11-22-12-20-15-10-13(23(27)28)4-5-14(15)16(22)24;1-18(2,3)27-17(25)22-8-6-19(26,7-9-22)11-23-12-21-15-10-13(20)4-5-14(15)16(23)24;;1-2;/h4-5,10,12,26H,6-9,11H2,1-3H3;4-5,10,12,26H,6-9,11,20H2,1-3H3;;;1H2
InChIKeyQBAFDZDUKBHNAI-UHFFFAOYSA-N
MW932.93 g/mol
LogP3.91
Rot. Bonds5

About CID 163890377

CID 163890377 (PubChem CID 163890377) has the molecular formula C38H52FeN8O10S3 and a molecular weight of 932.93 g/mol.

Molecular Properties

Compound NameCID 163890377
PubChem CID163890377
Molecular FormulaC38H52FeN8O10S3
Molecular Weight932.93 g/mol
Exact Mass932.23
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc(N)ccc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)CC1.S.S=S.[Fe]
InChIInChI=1S/C19H24N4O6.C19H26N4O4.Fe.S2.H2S/c1-18(2,3)29-17(25)21-8-6-19(26,7-9-21)11-22-12-20-15-10-13(23(27)28)4-5-14(15)16(22)24;1-18(2,3)27-17(25)22-8-6-19(26,7-9-22)11-23-12-21-15-10-13(20)4-5-14(15)16(23)24;;1-2;/h4-5,10,12,26H,6-9,11H2,1-3H3;4-5,10,12,26H,6-9,11,20H2,1-3H3;;;1H2
InChIKeyQBAFDZDUKBHNAI-UHFFFAOYSA-N
XLogP3.91
TPSA238.48 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286
3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
CID 47556352
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145134252
tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
tert-butyl 4-[(7-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 131750079
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118
tert-butyl 4-carbamoyl-4-(4-nitroanilino)piperidine-1-carboxylate
CID 118417462
tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
CID 166169115
tert-butyl N-[3-[4-hydroxy-4-[[7-[3-(4-methylpiperazin-1-yl)propanoylamino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 162478044

Frequently Asked Questions

What is the IUPAC name of CID 163890377?
The IUPAC name of CID 163890377 (CID 163890377) is not available.
What is the SMILES notation for CID 163890377?
The canonical SMILES for CID 163890377 is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc(N)ccc3c2=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)CC1.S.S=S.[Fe].
What is the InChIKey of CID 163890377?
The InChIKey is QBAFDZDUKBHNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6.C19H26N4O4.Fe.S2.H2S/c1-18(2,3)29-17(25)21-8-6-19(26,7-9-21)11-22-12-20-15-10-13(23(27)28)4-5-14(15)16(22)24;1-18(2,3)27-17(25)22-8-6-19(26,7-9-22)11-23-12-21-15-10-13(20)4-5-14(15)16(23)24;;1-2;/h4-5,10,12,26H,6-9,11H2,1-3H3;4-5,10,12,26H,6-9,11,20H2,1-3H3;;;1H2.
What are the key properties of CID 163890377?
CID 163890377 has a molecular weight of 932.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163890377 is sourced from PubChem (CID 163890377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).