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

C30H33N5O4 — CID 134535375

IUPACtert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
SMILESCN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5ccco5)ccc4NC(=O)OC(C)(C)C)ncc3c2)CC1
InChIInChI=1S/C30H33N5O4/c1-30(2,3)39-29(37)33-24-10-8-21(27-6-5-15-38-27)18-25(24)32-28(36)26-17-20-7-9-23(16-22(20)19-31-26)35-13-11-34(4)12-14-35/h5-10,15-19H,11-14H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyKRZOIYRFJSDQPN-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.85
Rot. Bonds5

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

tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate (PubChem CID 134535375) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
PubChem CID134535375
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Nametert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate
SMILESCN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5ccco5)ccc4NC(=O)OC(C)(C)C)ncc3c2)CC1
InChIInChI=1S/C30H33N5O4/c1-30(2,3)39-29(37)33-24-10-8-21(27-6-5-15-38-27)18-25(24)32-28(36)26-17-20-7-9-23(16-22(20)19-31-26)35-13-11-34(4)12-14-35/h5-10,15-19H,11-14H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyKRZOIYRFJSDQPN-UHFFFAOYSA-N
XLogP5.85
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.85
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)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate (CID 134535375) is tert-butyl N-[4-(furan-2-yl)-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)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate is CN1CCN(c2ccc3cc(C(=O)Nc4cc(-c5ccco5)ccc4NC(=O)OC(C)(C)C)ncc3c2)CC1.
What is the InChIKey of tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is KRZOIYRFJSDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-30(2,3)39-29(37)33-24-10-8-21(27-6-5-15-38-27)18-25(24)32-28(36)26-17-20-7-9-23(16-22(20)19-31-26)35-13-11-34(4)12-14-35/h5-10,15-19H,11-14H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-(furan-2-yl)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 5.85, 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)-2-[[7-(4-methylpiperazin-1-yl)isoquinoline-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 134535375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).