N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H34ClN7O3 — CID 122690544

IUPACN-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H34ClN7O3/c1-6-27(39)33-21-15-22(26(40-5)16-24(21)37(4)12-11-36(2)3)34-30-32-17-20(31)29(35-30)28-19-9-7-8-10-23(19)38-13-14-41-18-25(28)38/h6-10,15-17H,1,11-14,18H2,2-5H3,(H,33,39)(H,32,34,35)
InChIKeyBCNOQNVAMICQON-UHFFFAOYSA-N
MW576.10 g/mol
LogP5.16
Rot. Bonds10

About N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122690544) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID122690544
Molecular FormulaC30H34ClN7O3
Molecular Weight576.10 g/mol
Exact Mass575.24
IUPAC NameN-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H34ClN7O3/c1-6-27(39)33-21-15-22(26(40-5)16-24(21)37(4)12-11-36(2)3)34-30-32-17-20(31)29(35-30)28-19-9-7-8-10-23(19)38-13-14-41-18-25(28)38/h6-10,15-17H,1,11-14,18H2,2-5H3,(H,33,39)(H,32,34,35)
InChIKeyBCNOQNVAMICQON-UHFFFAOYSA-N
XLogP5.16
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 122690544) is N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c4n(c5ccccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is BCNOQNVAMICQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-6-27(39)33-21-15-22(26(40-5)16-24(21)37(4)12-11-36(2)3)34-30-32-17-20(31)29(35-30)28-19-9-7-8-10-23(19)38-13-14-41-18-25(28)38/h6-10,15-17H,1,11-14,18H2,2-5H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.10 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122690544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).