(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

C18H24N4O2 — CID 25108977

IUPAC(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@@H](Nc2ccc3cnccc3c2)CN1
InChIInChI=1S/C18H24N4O2/c1-24-8-2-6-20-18(23)17-10-16(12-21-17)22-15-4-3-14-11-19-7-5-13(14)9-15/h3-5,7,9,11,16-17,21-22H,2,6,8,10,12H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyGONXROBXNNDVAK-SJORKVTESA-N
MW328.42 g/mol
LogP1.53
Rot. Bonds7

About (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (PubChem CID 25108977) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
PubChem CID25108977
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)[C@@H]1C[C@@H](Nc2ccc3cnccc3c2)CN1
InChIInChI=1S/C18H24N4O2/c1-24-8-2-6-20-18(23)17-10-16(12-21-17)22-15-4-3-14-11-19-7-5-13(14)9-15/h3-5,7,9,11,16-17,21-22H,2,6,8,10,12H2,1H3,(H,20,23)/t16-,17+/m1/s1
InChIKeyGONXROBXNNDVAK-SJORKVTESA-N
XLogP1.53
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(3-hydroxypropyl)-4-isoquinolin-6-yloxypyrrolidine-2-carboxamide
CID 143705555
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235
4-hydroxy-N-[3-(4-methoxyphenoxy)propyl]pyrrolidine-2-carboxamide
CID 119747946
N-[(2-chlorophenyl)methyl]-4-methylpyrrolidine-2-carboxamide;6-methylisoquinoline
CID 143705584
4-hydroxy-N-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 62378948
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
(2S,4S)-4-isoquinolin-6-yloxy-N-prop-2-ynylpiperidine-2-carboxamide
CID 25109881
4-(cycloheptylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206087
N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097
N-hexylisoquinoline-6-carboxamide
CID 110485174
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
4-[(4-methoxyphenyl)methylamino]-N-propylpyrrolidine-2-carboxamide
CID 175917282

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (CID 25108977) is (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is COCCCNC(=O)[C@@H]1C[C@@H](Nc2ccc3cnccc3c2)CN1.
What is the InChIKey of (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is GONXROBXNNDVAK-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O2/c1-24-8-2-6-20-18(23)17-10-16(12-21-17)22-15-4-3-14-11-19-7-5-13(14)9-15/h3-5,7,9,11,16-17,21-22H,2,6,8,10,12H2,1H3,(H,20,23)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(isoquinolin-6-ylamino)-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).