tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate

C31H35N5O4 — CID 146232022

IUPACtert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)c2cc3ccc(N4CCN(C)CC4)cc3cn2)cc1-c1ccco1
InChIInChI=1S/C31H35N5O4/c1-20-15-25(34-30(38)40-31(2,3)4)26(18-24(20)28-7-6-14-39-28)33-29(37)27-17-21-8-9-23(16-22(21)19-32-27)36-12-10-35(5)11-13-36/h6-9,14-19H,10-13H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyLKMBKGYJNWFNIF-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate (PubChem CID 146232022) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
PubChem CID146232022
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Nametert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)c2cc3ccc(N4CCN(C)CC4)cc3cn2)cc1-c1ccco1
InChIInChI=1S/C31H35N5O4/c1-20-15-25(34-30(38)40-31(2,3)4)26(18-24(20)28-7-6-14-39-28)33-29(37)27-17-21-8-9-23(16-22(21)19-32-27)36-12-10-35(5)11-13-36/h6-9,14-19H,10-13H2,1-5H3,(H,33,37)(H,34,38)
InChIKeyLKMBKGYJNWFNIF-UHFFFAOYSA-N
XLogP6.15
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate (CID 146232022) is tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)c2cc3ccc(N4CCN(C)CC4)cc3cn2)cc1-c1ccco1.
What is the InChIKey of tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is LKMBKGYJNWFNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20-15-25(34-30(38)40-31(2,3)4)26(18-24(20)28-7-6-14-39-28)33-29(37)27-17-21-8-9-23(16-22(21)19-32-27)36-12-10-35(5)11-13-36/h6-9,14-19H,10-13H2,1-5H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(furan-2-yl)-5-methyl-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 146232022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).