N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

C27H28N6O2 — CID 11997694

IUPACN-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3[nH]c4cc(-c5cccc(CN6CCCC6)c5)ccc4c3C2)nc1
InChIInChI=1S/C27H28N6O2/c34-26(31-35)21-14-28-27(29-15-21)33-11-8-24-23(17-33)22-7-6-20(13-25(22)30-24)19-5-3-4-18(12-19)16-32-9-1-2-10-32/h3-7,12-15,30,35H,1-2,8-11,16-17H2,(H,31,34)
InChIKeyBNRIJWANQTVCLT-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.90
Rot. Bonds5

About N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (PubChem CID 11997694) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
PubChem CID11997694
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3[nH]c4cc(-c5cccc(CN6CCCC6)c5)ccc4c3C2)nc1
InChIInChI=1S/C27H28N6O2/c34-26(31-35)21-14-28-27(29-15-21)33-11-8-24-23(17-33)22-7-6-20(13-25(22)30-24)19-5-3-4-18(12-19)16-32-9-1-2-10-32/h3-7,12-15,30,35H,1-2,8-11,16-17H2,(H,31,34)
InChIKeyBNRIJWANQTVCLT-UHFFFAOYSA-N
XLogP3.90
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide (CID 11997694) is N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCc3[nH]c4cc(-c5cccc(CN6CCCC6)c5)ccc4c3C2)nc1.
What is the InChIKey of N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is BNRIJWANQTVCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-26(31-35)21-14-28-27(29-15-21)33-11-8-24-23(17-33)22-7-6-20(13-25(22)30-24)19-5-3-4-18(12-19)16-32-9-1-2-10-32/h3-7,12-15,30,35H,1-2,8-11,16-17H2,(H,31,34).
What are the key properties of N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide?
N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[7-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11997694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).