N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide

C29H34N2O3 — CID 53325360

IUPACN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIInChI=1S/C29H34N2O3/c1-19-4-2-3-5-23(19)26(33)30-18-27-10-11-29(34-27)25-14-21-8-9-22(32)15-24(21)28(29,17-27)12-13-31(25)16-20-6-7-20/h2-5,8-9,15,20,25,32H,6-7,10-14,16-18H2,1H3,(H,30,33)/t25-,27+,28-,29-/m1/s1
InChIKeyFXMOFUZAQBXAET-KKAKYAENSA-N
MW458.60 g/mol
LogP4.10
Rot. Bonds5

About N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide

N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide (PubChem CID 53325360) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide
PubChem CID53325360
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC NameN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIInChI=1S/C29H34N2O3/c1-19-4-2-3-5-23(19)26(33)30-18-27-10-11-29(34-27)25-14-21-8-9-22(32)15-24(21)28(29,17-27)12-13-31(25)16-20-6-7-20/h2-5,8-9,15,20,25,32H,6-7,10-14,16-18H2,1H3,(H,30,33)/t25-,27+,28-,29-/m1/s1
InChIKeyFXMOFUZAQBXAET-KKAKYAENSA-N
XLogP4.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide (CID 53325360) is N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2.
What is the InChIKey of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide?
The InChIKey is FXMOFUZAQBXAET-KKAKYAENSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-4-2-3-5-23(19)26(33)30-18-27-10-11-29(34-27)25-14-21-8-9-22(32)15-24(21)28(29,17-27)12-13-31(25)16-20-6-7-20/h2-5,8-9,15,20,25,32H,6-7,10-14,16-18H2,1H3,(H,30,33)/t25-,27+,28-,29-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide?
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide has a molecular weight of 458.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 53325360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).