N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide

C24H31N3O6 — CID 156517518

IUPACN,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
SMILESCc1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1C1(CCC1)C2
InChIInChI=1S/C24H31N3O6/c1-15-20-19(33-22(15)23(28)25-10-16-13-29-5-7-31-16)9-24(3-2-4-24)18-12-27(26-21(18)20)11-17-14-30-6-8-32-17/h12,16-17H,2-11,13-14H2,1H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyNIRWVOXSTNUKNA-IRXDYDNUSA-N
MW457.53 g/mol
LogP1.99
Rot. Bonds5

About N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide

N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide (PubChem CID 156517518) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

Compound NameN,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
PubChem CID156517518
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide
SMILESCc1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1C1(CCC1)C2
InChIInChI=1S/C24H31N3O6/c1-15-20-19(33-22(15)23(28)25-10-16-13-29-5-7-31-16)9-24(3-2-4-24)18-12-27(26-21(18)20)11-17-14-30-6-8-32-17/h12,16-17H,2-11,13-14H2,1H3,(H,25,28)/t16-,17-/m0/s1
InChIKeyNIRWVOXSTNUKNA-IRXDYDNUSA-N
XLogP1.99
TPSA96.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?
The IUPAC name of N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide (CID 156517518) is N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide.
What is the SMILES notation for N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?
The canonical SMILES for N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide is Cc1c(C(=O)NC[C@H]2COCCO2)oc2c1-c1nn(C[C@H]3COCCO3)cc1C1(CCC1)C2.
What is the InChIKey of N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?
The InChIKey is NIRWVOXSTNUKNA-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-15-20-19(33-22(15)23(28)25-10-16-13-29-5-7-31-16)9-24(3-2-4-24)18-12-27(26-21(18)20)11-17-14-30-6-8-32-17/h12,16-17H,2-11,13-14H2,1H3,(H,25,28)/t16-,17-/m0/s1.
What are the key properties of N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide?
N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis[[(2S)-1,4-dioxan-2-yl]methyl]-8-methylspiro[5H-furo[2,3-g]indazole-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 156517518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).