N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

C30H42ClN7O3S — CID 155420846

IUPACN-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC=NCC(CNCCC1(CCN/C=C\N)CCCC1)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C30H42ClN7O3S/c1-33-19-21(20-35-16-13-30(10-3-4-11-30)12-15-34-17-14-32)42-23-8-6-7-22(26(23)31)36-27(39)25-28(40)37-24-9-2-5-18-38(24)29(25)41/h6-8,14,17,21,34-35,40H,1-5,9-13,15-16,18-20,32H2,(H,36,39)/b17-14-
InChIKeyUUFOZYDVCWKFKV-VKAVYKQESA-N
MW616.23 g/mol
LogP4.30
Rot. Bonds15

About N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide

N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (PubChem CID 155420846) has the molecular formula C30H42ClN7O3S and a molecular weight of 616.23 g/mol. Its IUPAC name is N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
PubChem CID155420846
Molecular FormulaC30H42ClN7O3S
Molecular Weight616.23 g/mol
Exact Mass615.28
IUPAC NameN-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide
SMILESC=NCC(CNCCC1(CCN/C=C\N)CCCC1)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl
InChIInChI=1S/C30H42ClN7O3S/c1-33-19-21(20-35-16-13-30(10-3-4-11-30)12-15-34-17-14-32)42-23-8-6-7-22(26(23)31)36-27(39)25-28(40)37-24-9-2-5-18-38(24)29(25)41/h6-8,14,17,21,34-35,40H,1-5,9-13,15-16,18-20,32H2,(H,36,39)/b17-14-
InChIKeyUUFOZYDVCWKFKV-VKAVYKQESA-N
XLogP4.30
TPSA146.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.23
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide (CID 155420846) is N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is C=NCC(CNCCC1(CCN/C=C\N)CCCC1)Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl.
What is the InChIKey of N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is UUFOZYDVCWKFKV-VKAVYKQESA-N. The full InChI is InChI=1S/C30H42ClN7O3S/c1-33-19-21(20-35-16-13-30(10-3-4-11-30)12-15-34-17-14-32)42-23-8-6-7-22(26(23)31)36-27(39)25-28(40)37-24-9-2-5-18-38(24)29(25)41/h6-8,14,17,21,34-35,40H,1-5,9-13,15-16,18-20,32H2,(H,36,39)/b17-14-.
What are the key properties of N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide?
N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 616.23 g/mol, XLogP of 4.30, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[1-[2-[[(Z)-2-aminoethenyl]amino]ethyl]cyclopentyl]ethylamino]-3-(methylideneamino)propan-2-yl]sulfanyl-2-chlorophenyl]-2-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155420846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).