tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

C31H37N5O3 — CID 138578622

IUPACtert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12
InChIInChI=1S/C31H37N5O3/c1-20-28(26-16-22-8-5-6-10-25(22)36(26)18-21-11-12-21)33-27-17-23(13-15-35(20)27)29(37)34-14-7-9-24(19-34)32-30(38)39-31(2,3)4/h5-6,8,10,13,15-17,21,24H,7,9,11-12,14,18-19H2,1-4H3,(H,32,38)/t24-/m1/s1
InChIKeyCEXCZVSYHSRCRU-XMMPIXPASA-N
MW527.67 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (PubChem CID 138578622) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
PubChem CID138578622
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Nametert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12
InChIInChI=1S/C31H37N5O3/c1-20-28(26-16-22-8-5-6-10-25(22)36(26)18-21-11-12-21)33-27-17-23(13-15-35(20)27)29(37)34-14-7-9-24(19-34)32-30(38)39-31(2,3)4/h5-6,8,10,13,15-17,21,24H,7,9,11-12,14,18-19H2,1-4H3,(H,32,38)/t24-/m1/s1
InChIKeyCEXCZVSYHSRCRU-XMMPIXPASA-N
XLogP5.80
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate (CID 138578622) is tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is Cc1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)ccn12.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is CEXCZVSYHSRCRU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H37N5O3/c1-20-28(26-16-22-8-5-6-10-25(22)36(26)18-21-11-12-21)33-27-17-23(13-15-35(20)27)29(37)34-14-7-9-24(19-34)32-30(38)39-31(2,3)4/h5-6,8,10,13,15-17,21,24H,7,9,11-12,14,18-19H2,1-4H3,(H,32,38)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-methylimidazo[1,2-a]pyridine-7-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 138578622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).