N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride

C23H32ClN5O2 — CID 16661906

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1n[nH]c2cc(N3CC[C@H](OCC4CC4)C3)ccc12
InChIInChI=1S/C23H31N5O2.ClH/c29-23(24-21-13-27-8-5-16(21)6-9-27)22-19-4-3-17(11-20(19)25-26-22)28-10-7-18(12-28)30-14-15-1-2-15;/h3-4,11,15-16,18,21H,1-2,5-10,12-14H2,(H,24,29)(H,25,26);1H/t18-,21?;/m0./s1
InChIKeyHDHYNFWEGPNLPC-YKIRIDQTSA-N
MW446.00 g/mol
LogP2.81
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride (PubChem CID 16661906) has the molecular formula C23H32ClN5O2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride
PubChem CID16661906
Molecular FormulaC23H32ClN5O2
Molecular Weight446.00 g/mol
Exact Mass445.22
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CN2CCC1CC2)c1n[nH]c2cc(N3CC[C@H](OCC4CC4)C3)ccc12
InChIInChI=1S/C23H31N5O2.ClH/c29-23(24-21-13-27-8-5-16(21)6-9-27)22-19-4-3-17(11-20(19)25-26-22)28-10-7-18(12-28)30-14-15-1-2-15;/h3-4,11,15-16,18,21H,1-2,5-10,12-14H2,(H,24,29)(H,25,26);1H/t18-,21?;/m0./s1
InChIKeyHDHYNFWEGPNLPC-YKIRIDQTSA-N
XLogP2.81
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.00
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride (CID 16661906) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride is Cl.O=C(NC1CN2CCC1CC2)c1n[nH]c2cc(N3CC[C@H](OCC4CC4)C3)ccc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride?
The InChIKey is HDHYNFWEGPNLPC-YKIRIDQTSA-N. The full InChI is InChI=1S/C23H31N5O2.ClH/c29-23(24-21-13-27-8-5-16(21)6-9-27)22-19-4-3-17(11-20(19)25-26-22)28-10-7-18(12-28)30-14-15-1-2-15;/h3-4,11,15-16,18,21H,1-2,5-10,12-14H2,(H,24,29)(H,25,26);1H/t18-,21?;/m0./s1.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride has a molecular weight of 446.00 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 16661906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).