methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H69N7O6 — CID 158190781

IUPACmethyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)=NC5(C)C)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C55H69N7O6/c1-32(2)47(58-52(65)67-7)50(63)61-25-11-13-45(61)44-28-37(31-56-44)34-15-17-35(18-16-34)38-20-21-39(41-30-55(29-40(38)41)23-9-10-24-55)36-19-22-42-43(27-36)57-49(60-54(42,5)6)46-14-12-26-62(46)51(64)48(33(3)4)59-53(66)68-8/h15-22,27,31-33,45-48H,9-14,23-26,28-30H2,1-8H3,(H,57,60)(H,58,65)(H,59,66)
InChIKeyFZSMWNOCKRSTQB-UHFFFAOYSA-N
MW924.20 g/mol
LogP9.67
Rot. Bonds11

About methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158190781) has the molecular formula C55H69N7O6 and a molecular weight of 924.20 g/mol. Its IUPAC name is methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158190781
Molecular FormulaC55H69N7O6
Molecular Weight924.20 g/mol
Exact Mass923.53
IUPAC Namemethyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)=NC5(C)C)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C55H69N7O6/c1-32(2)47(58-52(65)67-7)50(63)61-25-11-13-45(61)44-28-37(31-56-44)34-15-17-35(18-16-34)38-20-21-39(41-30-55(29-40(38)41)23-9-10-24-55)36-19-22-42-43(27-36)57-49(60-54(42,5)6)46-14-12-26-62(46)51(64)48(33(3)4)59-53(66)68-8/h15-22,27,31-33,45-48H,9-14,23-26,28-30H2,1-8H3,(H,57,60)(H,58,65)(H,59,66)
InChIKeyFZSMWNOCKRSTQB-UHFFFAOYSA-N
XLogP9.67
TPSA154.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.20
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158190781) is methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)NC(C4CCCN4C(=O)C(NC(=O)OC)C(C)C)=NC5(C)C)c4c3CC3(CCCC3)C4)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FZSMWNOCKRSTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N7O6/c1-32(2)47(58-52(65)67-7)50(63)61-25-11-13-45(61)44-28-37(31-56-44)34-15-17-35(18-16-34)38-20-21-39(41-30-55(29-40(38)41)23-9-10-24-55)36-19-22-42-43(27-36)57-49(60-54(42,5)6)46-14-12-26-62(46)51(64)48(33(3)4)59-53(66)68-8/h15-22,27,31-33,45-48H,9-14,23-26,28-30H2,1-8H3,(H,57,60)(H,58,65)(H,59,66).
What are the key properties of methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 924.20 g/mol, XLogP of 9.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158190781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).