1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone

C29H51ClFN5O3 — CID 140882625

IUPAC1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NC(OCCCN(C)C)NC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C29H51ClFN5O3/c1-18(37)35-10-12-36(13-11-35)28-23-17-24(30)25(22-16-20(38)15-19-7-4-5-8-21(19)22)26(31)27(23)32-29(33-28)39-14-6-9-34(2)3/h19-29,32-33,38H,4-17H2,1-3H3
InChIKeyDKDMXJAGCUQILH-UHFFFAOYSA-N
MW572.21 g/mol
LogP2.45
Rot. Bonds7

About 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 140882625) has the molecular formula C29H51ClFN5O3 and a molecular weight of 572.21 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID140882625
Molecular FormulaC29H51ClFN5O3
Molecular Weight572.21 g/mol
Exact Mass571.37
IUPAC Name1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2NC(OCCCN(C)C)NC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1
InChIInChI=1S/C29H51ClFN5O3/c1-18(37)35-10-12-36(13-11-35)28-23-17-24(30)25(22-16-20(38)15-19-7-4-5-8-21(19)22)26(31)27(23)32-29(33-28)39-14-6-9-34(2)3/h19-29,32-33,38H,4-17H2,1-3H3
InChIKeyDKDMXJAGCUQILH-UHFFFAOYSA-N
XLogP2.45
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.21
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone (CID 140882625) is 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2NC(OCCCN(C)C)NC3C(F)C(C4CC(O)CC5CCCCC54)C(Cl)CC32)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DKDMXJAGCUQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51ClFN5O3/c1-18(37)35-10-12-36(13-11-35)28-23-17-24(30)25(22-16-20(38)15-19-7-4-5-8-21(19)22)26(31)27(23)32-29(33-28)39-14-6-9-34(2)3/h19-29,32-33,38H,4-17H2,1-3H3.
What are the key properties of 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 572.21 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 140882625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).