[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate

C32H33N5O7 — CID 70893657

IUPAC[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Nc4ccnn4C)ccc2O3)cc2c1c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C32H33N5O7/c1-3-42-26-15-19(14-23-29(26)27(43-31(40)41)18-37(23)21-5-6-21)30(39)36-12-9-32(10-13-36)17-24(38)22-16-20(4-7-25(22)44-32)34-28-8-11-33-35(28)2/h4,7-8,11,14-16,18,21,34H,3,5-6,9-10,12-13,17H2,1-2H3,(H,40,41)
InChIKeyKBWHFXYZGUTSFP-UHFFFAOYSA-N
MW599.64 g/mol
LogP5.55
Rot. Bonds7

About [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate

[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate (PubChem CID 70893657) has the molecular formula C32H33N5O7 and a molecular weight of 599.64 g/mol. Its IUPAC name is [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate
PubChem CID70893657
Molecular FormulaC32H33N5O7
Molecular Weight599.64 g/mol
Exact Mass599.24
IUPAC Name[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate
SMILESCCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Nc4ccnn4C)ccc2O3)cc2c1c(OC(=O)O)cn2C1CC1
InChIInChI=1S/C32H33N5O7/c1-3-42-26-15-19(14-23-29(26)27(43-31(40)41)18-37(23)21-5-6-21)30(39)36-12-9-32(10-13-36)17-24(38)22-16-20(4-7-25(22)44-32)34-28-8-11-33-35(28)2/h4,7-8,11,14-16,18,21,34H,3,5-6,9-10,12-13,17H2,1-2H3,(H,40,41)
InChIKeyKBWHFXYZGUTSFP-UHFFFAOYSA-N
XLogP5.55
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-amino-2-oxoethyl)-1'-(1-cyclopropyl-4-ethoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxamide
CID 24965392
6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 66649469
CID 66649463
CID 66649463
CID 66782610
CID 66782610
CID 66649446
CID 66649446
5-[1'-(1-cyclopropyl-4-ethoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylate
CID 59761582
5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 24964679
CID 66782079
CID 66782079
5-[1'-(1-cyclopropyl-4-hydroperoxyindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 163945282
(1-cyclopropyl-4-ethoxy-3-methylindol-6-yl)-[6-(2H-tetrazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methanone
CID 150433553
1'-[3-ethoxy-5-(1-methyltetrazol-5-yl)benzoyl]-6-(1H-pyrazol-5-ylamino)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143724675
3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
CID 44621308

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate?
The IUPAC name of [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate (CID 70893657) is [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate is CCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Nc4ccnn4C)ccc2O3)cc2c1c(OC(=O)O)cn2C1CC1.
What is the InChIKey of [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate?
The InChIKey is KBWHFXYZGUTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O7/c1-3-42-26-15-19(14-23-29(26)27(43-31(40)41)18-37(23)21-5-6-21)30(39)36-12-9-32(10-13-36)17-24(38)22-16-20(4-7-25(22)44-32)34-28-8-11-33-35(28)2/h4,7-8,11,14-16,18,21,34H,3,5-6,9-10,12-13,17H2,1-2H3,(H,40,41).
What are the key properties of [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate?
[1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate has a molecular weight of 599.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-4-ethoxy-6-[6-[(2-methylpyrazol-3-yl)amino]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-3-yl] hydrogen carbonate is sourced from PubChem (CID 70893657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).