N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

C28H35N3O5 — CID 163875448

IUPACN-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCCC2OC3)ccc1C(=O)NCC(O)CNC1Cc2ccccc2C1
InChIInChI=1S/C28H35N3O5/c1-2-35-25-14-20(28(34)31-22-8-5-9-26(31)36-17-22)10-11-24(25)27(33)30-16-23(32)15-29-21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,10-11,14,21-23,26,29,32H,2,5,8-9,12-13,15-17H2,1H3,(H,30,33)
InChIKeyPOLWDTNPBAGZDL-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.28
Rot. Bonds9

About N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide

N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (PubChem CID 163875448) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
PubChem CID163875448
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC NameN-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
SMILESCCOc1cc(C(=O)N2C3CCCC2OC3)ccc1C(=O)NCC(O)CNC1Cc2ccccc2C1
InChIInChI=1S/C28H35N3O5/c1-2-35-25-14-20(28(34)31-22-8-5-9-26(31)36-17-22)10-11-24(25)27(33)30-16-23(32)15-29-21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,10-11,14,21-23,26,29,32H,2,5,8-9,12-13,15-17H2,1H3,(H,30,33)
InChIKeyPOLWDTNPBAGZDL-UHFFFAOYSA-N
XLogP2.28
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(pyrrolidine-1-carbonyl)benzamide
CID 118929277
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(morpholine-4-carbonyl)benzamide
CID 118929074
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118930015
2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 154584039
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzamide
CID 167362625
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-6-phenylmethoxypyridine-3-carboxamide
CID 130406030
4-[[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918265
4-[[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]carbamoyl]benzoic acid
CID 118918219
2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one
CID 155283948

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The IUPAC name of N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide (CID 163875448) is N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The canonical SMILES for N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is CCOc1cc(C(=O)N2C3CCCC2OC3)ccc1C(=O)NCC(O)CNC1Cc2ccccc2C1.
What is the InChIKey of N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
The InChIKey is POLWDTNPBAGZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-2-35-25-14-20(28(34)31-22-8-5-9-26(31)36-17-22)10-11-24(25)27(33)30-16-23(32)15-29-21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,10-11,14,21-23,26,29,32H,2,5,8-9,12-13,15-17H2,1H3,(H,30,33).
What are the key properties of N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide?
N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide has a molecular weight of 493.60 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(6-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide is sourced from PubChem (CID 163875448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).