N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C34H41N5O3 — CID 66721233

IUPACN-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1cc(CN2CCCC2)cc(NC(=O)N2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)c1
InChIInChI=1S/C34H41N5O3/c1-34(2,3)27-16-23(21-38-13-4-5-14-38)17-28(19-27)36-33(41)39-15-11-24-8-9-29(18-26(24)22-39)42-30-10-12-35-31(20-30)37-32(40)25-6-7-25/h8-10,12,16-20,25H,4-7,11,13-15,21-22H2,1-3H3,(H,36,41)(H,35,37,40)
InChIKeyRJEDPKDKLOYBPO-UHFFFAOYSA-N
MW567.73 g/mol
LogP6.71
Rot. Bonds7

About N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 66721233) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID66721233
Molecular FormulaC34H41N5O3
Molecular Weight567.73 g/mol
Exact Mass567.32
IUPAC NameN-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(C)c1cc(CN2CCCC2)cc(NC(=O)N2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)c1
InChIInChI=1S/C34H41N5O3/c1-34(2,3)27-16-23(21-38-13-4-5-14-38)17-28(19-27)36-33(41)39-15-11-24-8-9-29(18-26(24)22-39)42-30-10-12-35-31(20-30)37-32(40)25-6-7-25/h8-10,12,16-20,25H,4-7,11,13-15,21-22H2,1-3H3,(H,36,41)(H,35,37,40)
InChIKeyRJEDPKDKLOYBPO-UHFFFAOYSA-N
XLogP6.71
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902262
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721576
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721701
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721195
7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721581
N-[3-tert-butyl-5-[(2S)-pyrrolidin-2-yl]phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 66721230
(2S)-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 51355181
tert-butyl-[[3-[[7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 66721327
N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58902269
N-methyl-4-[[7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]pyridine-2-carboxamide
CID 66721472
methyl N-[4-[[(7S)-7-[[3-(aminomethyl)-5-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-2-pyridinyl]carbamate
CID 123961872
(2S)-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 58055283

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 66721233) is N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(C)c1cc(CN2CCCC2)cc(NC(=O)N2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)c1.
What is the InChIKey of N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RJEDPKDKLOYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-34(2,3)27-16-23(21-38-13-4-5-14-38)17-28(19-27)36-33(41)39-15-11-24-8-9-29(18-26(24)22-39)42-30-10-12-35-31(20-30)37-32(40)25-6-7-25/h8-10,12,16-20,25H,4-7,11,13-15,21-22H2,1-3H3,(H,36,41)(H,35,37,40).
What are the key properties of N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 567.73 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 66721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).