(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide

C22H30N4O3 — CID 159042461

IUPAC(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(N1CCC(CO)CC1)n3CCCO2)C1CC1
InChIInChI=1S/C22H30N4O3/c23-21(28)17(16-2-3-16)10-15-11-18-20-19(12-15)29-9-1-6-26(20)22(24-18)25-7-4-14(13-27)5-8-25/h11-12,14,16-17,27H,1-10,13H2,(H2,23,28)/t17-/m0/s1
InChIKeyJWFVFLDZULAQNY-KRWDZBQOSA-N
MW398.51 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide

(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide (PubChem CID 159042461) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
PubChem CID159042461
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide
SMILESNC(=O)[C@@H](Cc1cc2c3c(c1)nc(N1CCC(CO)CC1)n3CCCO2)C1CC1
InChIInChI=1S/C22H30N4O3/c23-21(28)17(16-2-3-16)10-15-11-18-20-19(12-15)29-9-1-6-26(20)22(24-18)25-7-4-14(13-27)5-8-25/h11-12,14,16-17,27H,1-10,13H2,(H2,23,28)/t17-/m0/s1
InChIKeyJWFVFLDZULAQNY-KRWDZBQOSA-N
XLogP2.08
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The IUPAC name of (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide (CID 159042461) is (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide.
What is the SMILES notation for (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The canonical SMILES for (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide is NC(=O)[C@@H](Cc1cc2c3c(c1)nc(N1CCC(CO)CC1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
The InChIKey is JWFVFLDZULAQNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O3/c23-21(28)17(16-2-3-16)10-15-11-18-20-19(12-15)29-9-1-6-26(20)22(24-18)25-7-4-14(13-27)5-8-25/h11-12,14,16-17,27H,1-10,13H2,(H2,23,28)/t17-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide?
(2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide has a molecular weight of 398.51 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]propanamide is sourced from PubChem (CID 159042461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).