N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide

C29H30N4O4S — CID 123452366

IUPACN-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(O)(O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C29H30N4O4S/c34-19-23-5-3-17-33(23)38(36,37)24-11-8-20(9-12-24)26-6-1-7-27(31-26)32-28(35)29(14-15-29)22-10-13-25-21(18-22)4-2-16-30-25/h1-2,4,6-13,16,18,23,34,36-37H,3,5,14-15,17,19H2,(H,31,32,35)/t23-/m1/s1
InChIKeyAKCDWAFFDSBJJN-HSZRJFAPSA-N
MW530.65 g/mol
LogP5.45
Rot. Bonds7

About N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide

N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide (PubChem CID 123452366) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
PubChem CID123452366
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(S(O)(O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C29H30N4O4S/c34-19-23-5-3-17-33(23)38(36,37)24-11-8-20(9-12-24)26-6-1-7-27(31-26)32-28(35)29(14-15-29)22-10-13-25-21(18-22)4-2-16-30-25/h1-2,4,6-13,16,18,23,34,36-37H,3,5,14-15,17,19H2,(H,31,32,35)/t23-/m1/s1
InChIKeyAKCDWAFFDSBJJN-HSZRJFAPSA-N
XLogP5.45
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide (CID 123452366) is N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide is O=C(Nc1cccc(-c2ccc(S(O)(O)N3CCC[C@@H]3CO)cc2)n1)C1(c2ccc3ncccc3c2)CC1.
What is the InChIKey of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?
The InChIKey is AKCDWAFFDSBJJN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30N4O4S/c34-19-23-5-3-17-33(23)38(36,37)24-11-8-20(9-12-24)26-6-1-7-27(31-26)32-28(35)29(14-15-29)22-10-13-25-21(18-22)4-2-16-30-25/h1-2,4,6-13,16,18,23,34,36-37H,3,5,14-15,17,19H2,(H,31,32,35)/t23-/m1/s1.
What are the key properties of N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide?
N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 123452366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).