4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide

C27H33N3O3 — CID 59505946

IUPAC4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
SMILESO=C(N[C@H]1COc2cc(CN3CCCC3)ccc2C1)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C27H33N3O3/c31-26(20-5-1-2-6-20)28-23-11-9-21(10-12-23)27(32)29-24-16-22-8-7-19(15-25(22)33-18-24)17-30-13-3-4-14-30/h7-12,15,20,24H,1-6,13-14,16-18H2,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyALXJBNIVWVEKJG-XMMPIXPASA-N
MW447.58 g/mol
LogP4.14
Rot. Bonds6

About 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide

4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide (PubChem CID 59505946) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
PubChem CID59505946
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
SMILESO=C(N[C@H]1COc2cc(CN3CCCC3)ccc2C1)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C27H33N3O3/c31-26(20-5-1-2-6-20)28-23-11-9-21(10-12-23)27(32)29-24-16-22-8-7-19(15-25(22)33-18-24)17-30-13-3-4-14-30/h7-12,15,20,24H,1-6,13-14,16-18H2,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyALXJBNIVWVEKJG-XMMPIXPASA-N
XLogP4.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R,3S)-3-hydroxybutan-2-yl]oxy-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 59505995
1-(3,4-dihydro-2H-chromen-3-yl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 22580866
N-(1-benzylpiperidin-4-yl)-4-(cyclopropanecarbonylamino)benzamide
CID 27673222
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709
N-[6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide
CID 11476595
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2R)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25190242
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25164161
4-[2-chloro-5-(cyclohexanecarbonylamino)phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 67371224
N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide
CID 59505786
4-(cyclobutanecarbonylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 48581633
N-[4-(morpholin-4-ylmethyl)phenyl]oxane-3-carboxamide
CID 102557414
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(cyclopropanecarbonylamino)benzamide
CID 134047720

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The IUPAC name of 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide (CID 59505946) is 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide.
What is the SMILES notation for 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The canonical SMILES for 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide is O=C(N[C@H]1COc2cc(CN3CCCC3)ccc2C1)c1ccc(NC(=O)C2CCCC2)cc1.
What is the InChIKey of 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
The InChIKey is ALXJBNIVWVEKJG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33N3O3/c31-26(20-5-1-2-6-20)28-23-11-9-21(10-12-23)27(32)29-24-16-22-8-7-19(15-25(22)33-18-24)17-30-13-3-4-14-30/h7-12,15,20,24H,1-6,13-14,16-18H2,(H,28,31)(H,29,32)/t24-/m1/s1.
What are the key properties of 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide?
4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonylamino)-N-[(3R)-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-chromen-3-yl]benzamide is sourced from PubChem (CID 59505946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).