5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one

C27H35N7O3 — CID 143073811

IUPAC5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one
SMILESCN1CCN(CC2=CC=C(c3n[nH]c4c3C(=O)c3c(NC(O)NN5CCOCC5)cccc3-4)CC2)CC1
InChIInChI=1S/C27H35N7O3/c1-32-9-11-33(12-10-32)17-18-5-7-19(8-6-18)24-23-25(30-29-24)20-3-2-4-21(22(20)26(23)35)28-27(36)31-34-13-15-37-16-14-34/h2-5,7,27-28,31,36H,6,8-17H2,1H3,(H,29,30)
InChIKeyJHCAMARSZSSJQZ-UHFFFAOYSA-N
MW505.62 g/mol
LogP1.50
Rot. Bonds7

About 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one

5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one (PubChem CID 143073811) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one.

Molecular Properties

Compound Name5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one
PubChem CID143073811
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one
SMILESCN1CCN(CC2=CC=C(c3n[nH]c4c3C(=O)c3c(NC(O)NN5CCOCC5)cccc3-4)CC2)CC1
InChIInChI=1S/C27H35N7O3/c1-32-9-11-33(12-10-32)17-18-5-7-19(8-6-18)24-23-25(30-29-24)20-3-2-4-21(22(20)26(23)35)28-27(36)31-34-13-15-37-16-14-34/h2-5,7,27-28,31,36H,6,8-17H2,1H3,(H,29,30)
InChIKeyJHCAMARSZSSJQZ-UHFFFAOYSA-N
XLogP1.50
TPSA108.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one?
The IUPAC name of 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one (CID 143073811) is 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one.
What is the SMILES notation for 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one?
The canonical SMILES for 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one is CN1CCN(CC2=CC=C(c3n[nH]c4c3C(=O)c3c(NC(O)NN5CCOCC5)cccc3-4)CC2)CC1.
What is the InChIKey of 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one?
The InChIKey is JHCAMARSZSSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-32-9-11-33(12-10-32)17-18-5-7-19(8-6-18)24-23-25(30-29-24)20-3-2-4-21(22(20)26(23)35)28-27(36)31-34-13-15-37-16-14-34/h2-5,7,27-28,31,36H,6,8-17H2,1H3,(H,29,30).
What are the key properties of 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one?
5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one has a molecular weight of 505.62 g/mol, XLogP of 1.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[hydroxy-(morpholin-4-ylamino)methyl]amino]-3-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-1H-indeno[2,1-d]pyrazol-4-one is sourced from PubChem (CID 143073811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).